N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

C27H27N5OS — CID 55557719

IUPACN-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESO=C(C1CCCN(c2ncccn2)C1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H27N5OS/c33-25(23-13-7-17-31(19-23)26-28-15-8-16-29-26)32(18-14-21-9-3-1-4-10-21)27-30-24(20-34-27)22-11-5-2-6-12-22/h1-6,8-12,15-16,20,23H,7,13-14,17-19H2
InChIKeyIKDRYIWSCWWAKC-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.09
Rot. Bonds7

About N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide

N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (PubChem CID 55557719) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
PubChem CID55557719
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC NameN-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
SMILESO=C(C1CCCN(c2ncccn2)C1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H27N5OS/c33-25(23-13-7-17-31(19-23)26-28-15-8-16-29-26)32(18-14-21-9-3-1-4-10-21)27-30-24(20-34-27)22-11-5-2-6-12-22/h1-6,8-12,15-16,20,23H,7,13-14,17-19H2
InChIKeyIKDRYIWSCWWAKC-UHFFFAOYSA-N
XLogP5.09
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The IUPAC name of N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide (CID 55557719) is N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is O=C(C1CCCN(c2ncccn2)C1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
The InChIKey is IKDRYIWSCWWAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c33-25(23-13-7-17-31(19-23)26-28-15-8-16-29-26)32(18-14-21-9-3-1-4-10-21)27-30-24(20-34-27)22-11-5-2-6-12-22/h1-6,8-12,15-16,20,23H,7,13-14,17-19H2.
What are the key properties of N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide?
N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 55557719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).